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[(1S,2'S,4aR,4bR,6S,6aR,10aS,10bR,12aR)-8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl] (3S)-3-hydroxybutanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e5148a9b-c291-4922-9952-57d7e471b854
Taxonomy Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
IUPAC Name [(1S,2'S,4aR,4bR,6S,6aR,10aS,10bR,12aR)-8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl] (3S)-3-hydroxybutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O5/c1-17-15-30(17)10-7-9-27(4)22(30)8-11-28(5)23-13-21(33)20(19(3)32)16-29(23,6)25(14-24(27)28)35-26(34)12-18(2)31/h16-18,22-25,31H,7-15H2,1-6H3/t17-,18-,22+,23-,24+,25-,27-,28-,29+,30-/m0/s1
InChI Key UBSJGEHBYDKKED-OUUOYOFSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O5
Molecular Weight 484.70 g/mol
Exact Mass 484.31887450 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2'S,4aR,4bR,6S,6aR,10aS,10bR,12aR)-8-acetyl-2',4a,6a,10b-tetramethyl-9-oxospiro[3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysene-1,1'-cyclopropane]-6-yl] (3S)-3-hydroxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.6283 62.83%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7579 75.79%
OATP2B1 inhibitior - 0.7229 72.29%
OATP1B1 inhibitior + 0.8655 86.55%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8271 82.71%
BSEP inhibitior + 0.9097 90.97%
P-glycoprotein inhibitior + 0.6289 62.89%
P-glycoprotein substrate + 0.5141 51.41%
CYP3A4 substrate + 0.7026 70.26%
CYP2C9 substrate - 0.7859 78.59%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.6764 67.64%
CYP2C9 inhibition - 0.8901 89.01%
CYP2C19 inhibition - 0.9184 91.84%
CYP2D6 inhibition - 0.9589 95.89%
CYP1A2 inhibition - 0.8681 86.81%
CYP2C8 inhibition - 0.6406 64.06%
CYP inhibitory promiscuity - 0.9349 93.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.6487 64.87%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9239 92.39%
Skin irritation + 0.6206 62.06%
Skin corrosion - 0.9584 95.84%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6659 66.59%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.7262 72.62%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8589 85.89%
Acute Oral Toxicity (c) I 0.4367 43.67%
Estrogen receptor binding + 0.8612 86.12%
Androgen receptor binding + 0.6007 60.07%
Thyroid receptor binding + 0.6117 61.17%
Glucocorticoid receptor binding + 0.8019 80.19%
Aromatase binding + 0.7644 76.44%
PPAR gamma + 0.7657 76.57%
Honey bee toxicity - 0.6695 66.95%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9949 99.49%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.02% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.37% 82.69%
CHEMBL2581 P07339 Cathepsin D 95.14% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.87% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.55% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.88% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.04% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.90% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.58% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.37% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.13% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.89% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.70% 90.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.70% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.27% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.60% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.57% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.48% 95.56%
CHEMBL5028 O14672 ADAM10 80.20% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162975586
LOTUS LTS0169881
wikiData Q105269620